Focused On-demand Library for Isoamyl acetate-hydrolyzing esterase 1 homolog

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q2TAA2

UPID:

IAH1_HUMAN

Alternative names:

Alternative UPACC:

Q2TAA2; B4DMV3

Background:

Isoamyl acetate-hydrolyzing esterase 1 homolog, identified by the accession number Q2TAA2, is classified as a probable lipase. This enzyme plays a pivotal role in the biochemical decomposition of esters into acids and alcohols, a fundamental process in various biological systems. Its specific activity towards isoamyl acetate, a compound known for its fruity aroma, highlights its unique position in biochemical pathways.

Therapeutic significance:

Understanding the role of Isoamyl acetate-hydrolyzing esterase 1 homolog could open doors to potential therapeutic strategies. Its enzymatic function in breaking down ester compounds suggests a broader implication in metabolic processes, which, if harnessed, could lead to novel approaches in treating metabolic disorders.